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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Internal rotation |
semi-empirical | AM1 | -3.2 |
---|---|---|
PM3 | -2.4 | |
molecular mechanics | DREIDING | 2.7 |
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | -0.1 | -0.6 | -0.5 | 1.1 | -0.6 |
density functional | B3LYP | 0.5 | -0.2 | -0.6 | 0.1 | |
wB97X-D | -0.8 | -0.2 | ||||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.5 | -0.8 | -1.1 | 0.2 | |
Coupled Cluster | CCSD | -0.9 | 0.0 | |||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ |
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